Re: [Wien] Structural relaxation

2014-12-27 Thread Mona Rahimian
hi usersI have this error when I want to run scf:' usr/local/codes/WIEN2K-13.1/lapw0 command not founderror: command /usr/local/codes/WIEN2K-13.1/lapw0 uplapw0.def failed'can you help me to solve this error?thanks  -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz

[Wien] error in x optic -so

2014-12-27 Thread mitra narimani
,Dear all I calculated the band strucure and DOS of two half Heusler compounds( LuPdBi ,ScPdBi). There wasnt any problem about these calculations in present of spin orbit interaction.For optical properties I calulated x lapw 2 -fermi -so and this step was without any error but, in x optic -so

[Wien] (no subject)

2014-12-27 Thread wien learner
Dear Users! Why in some of the systems huge magnetic moments are observed, say (20 to 30 bohr magnetonor even higher) whereas the experimental results are merely 4 to 5 units of bohr magneton...how to account for the number of atoms in the unit cell and estimate a value comparable to the

Re: [Wien] (no subject)

2014-12-27 Thread tran
Hi, In case.scf several magnetic moments are printed (their definitions are obvious): :MMINT: MAGNETIC MOMENT IN INTERSTITIAL :MMI001: MAGNETIC MOMENT IN SPHERE 1,2,3,etc. :MMTOT: MAGNETIC MOMENT IN CELL For instance, if the experimental value is the atomic magnetic moment in an

[Wien] How to set the d orbitals to do calculation with LDA+U

2014-12-27 Thread Abed Reg
Dear wien2k users I'm doing a calculation of transition-metal material NiO with the LDA+U methode and I want to know how to set the correlated states (d orbitals) . I will be very grateful -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie

Re: [Wien] How to set the d orbitals to do calculation with LDA+U

2014-12-27 Thread Gavin Abo
lorb = 2 in case.inorb and l = 2 in case.indm [1-3] [1] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012306.html [2] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-July/003071.html [3] For additional information on case.inorb and case.indm, see section 7.3.3 Input and

[Wien] Fwd:

2014-12-27 Thread Praveen Sharma
-- Forwarded message -- From: wien learner wienlear...@gmail.com Date: Sat, Dec 27, 2014 at 8:04 PM Subject: To: wien@zeus.theochem.tuwien.ac.at Dear WIEN2k Users! Kindly help me solving this doubt Why in some magnetic large magnetic moments values are observed (in the

Re: [Wien] error in x optic -so

2014-12-27 Thread Gavin Abo
/I calculated x lapw 2 -fermi -so and this step was without any error/ = Seems to be a non-parallel calculation (no -p). So your optic step likely needs to be non-parallel (x optic -so). If that is not the cause of the error, then it might be due to a wrong case.inop or case.vectorso file [